| Properties | Image |
|---|
| MNX_ID | MNXM156923 |
 |
| reference | keggD:D02066 |
| formula | C22H40N2O12S |
| global charge | 0 |
| mol weight | 556.631 |
| InChIKey | CUQPTVCVZLUXJB-UHFFFAOYSA-N |
| InChI | InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2 |
| SMILES | CC(C)NCC(O)C1=CC(O)=C(O)C=C1.CC(C)NCC(O)C1=CC(O)=C(O)C=C1.O.O.O=S(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/2C11H17NO3.H2O4S.2H2O/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2/t2*11?;;; |
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| SMILES (mnx) | [CH3:16][CH:22]([CH3:17])[NH:27][CH2:21][CH:26]([C:23]1=[CH:20][C:25]([OH:29])=[C:24]([OH:28])[CH:19]=[CH:18]1)[OH:30].[CH3:1][CH:7]([CH3:2])[NH:12][CH2:6][CH:11]([C:8]1=[CH:5][C:10]([OH:14])=[C:9]([OH:13])[CH:4]=[CH:3]1)[OH:15].[OH2:36].[OH2:37].[OH:31][S:35]([OH:32])(=[O:33])=[O:34] |
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